Multiwfn forum

prasanta13

Member

Registered: 2018-12-30

Posts: 39

4.5.5 EDD map: In Silent Mode: Linux Shell script

Hello Everyone, I want to plot Electron Density Difference map in Multiwfn as told in 4.5.5. I want to use Linux batch processing since I have large amount of datas. I have made a sample script. It does generate a .cube file but vmd can not load the file as the cube file is corrupted. I am sending the script, if possible correct the script and help me.

Multiwfn XXXX.fchk > XXXX.cub
5
0
2
-,ZZZZ.fchk
-,YYYY.fchk
1
3
4
0.001
2
EOF

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: 4.5.5 EDD map: In Silent Mode: Linux Shell script

Your input stream is not correct. The commands should be:

Multiwfn XXXX.fchk << EOF
5
0
2
-,ZZZZ.fchk
-,YYYY.fchk
1
3
2
EOF

After running it, you will have density.cub in current folder. Then you can use "mv" command to rename it.

prasanta13

Member

Registered: 2018-12-30

Posts: 39

Re: 4.5.5 EDD map: In Silent Mode: Linux Shell script

I did exactly.
I calculated the steps but returned with an error.
forrtl: severe (24): end-of-file during read, unit -4, file /proc/14626/fd/0
Image PC Routine Line Source
Multiwfn 0000000001B9BCAB Unknown Unknown Unknown
Multiwfn 0000000001BCA058 Unknown Unknown Unknown
Multiwfn 0000000000902130 Unknown Unknown Unknown
Multiwfn 00000000008D8EA5 Unknown Unknown Unknown
Multiwfn 0000000000430422 Unknown Unknown Unknown
libc-2.27.so 0000147BBCB1BB97 __libc_start_main Unknown Unknown
Multiwfn 0000000000430329 Unknown Unknown Unknown

And the program stopped.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: 4.5.5 EDD map: In Silent Mode: Linux Shell script

Please check the density.cub file, if the file is correct, the error shown in the shell is completely unharmful.

prasanta13

Member

Registered: 2018-12-30

Posts: 39

Re: 4.5.5 EDD map: In Silent Mode: Linux Shell script

Okay sir, I got it..
Thanks again.